ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate

C23H34N6O5 — CID 67774466

About ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate

ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate (PubChem CID 67774466) has the molecular formula C23H34N6O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate
• PubChem CID: 67774466
• Molecular Formula: C23H34N6O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.26
• IUPAC Name: ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate
• SMILES: CCOC(=O)CCC1CC(N(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1
• InChI: InChI=1S/C23H34N6O5/c1-5-31-16(30)7-6-13-8-14(9-13)28(4)10-15-18-19(34-23(2,3)33-18)22(32-15)29-12-27-17-20(24)25-11-26-21(17)29/h11-15,18-19,22H,5-10H2,1-4H3,(H2,24,25,26)/t13?,14?,15-,18-,19-,22-/m1/s1
• InChIKey: CSTGAHANYNMRNL-WVZOKUCMSA-N
• XLogP: 1.88
• TPSA: 126.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	1.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate?

The IUPAC name of ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate (CID 67774466) is ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate?

The canonical SMILES for ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate is CCOC(=O)CCC1CC(N(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H]3OC(C)(C)O[C@@H]32)C1.

What is the InChIKey of ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate?

The InChIKey is CSTGAHANYNMRNL-WVZOKUCMSA-N. The full InChI is InChI=1S/C23H34N6O5/c1-5-31-16(30)7-6-13-8-14(9-13)28(4)10-15-18-19(34-23(2,3)33-18)22(32-15)29-12-27-17-20(24)25-11-26-21(17)29/h11-15,18-19,22H,5-10H2,1-4H3,(H2,24,25,26)/t13?,14?,15-,18-,19-,22-/m1/s1.

What are the key properties of ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate?

ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate has a molecular weight of 474.56 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]cyclobutyl]propanoate is sourced from PubChem (CID 67774466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).